[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methanamine methanol dihydrochloride

• ChemBase ID: 55692
• Molecular Formular: C12H18Cl2N2O2S
• Molecular Mass: 325.25452
• Monoisotopic Mass: 324.04660419
• SMILES: c1(nc(sc1)CN)c1c(OC)cccc1.Cl.Cl.CO
• Canonical SMILES: COc1ccccc1c1csc(n1)CN.CO.Cl.Cl
• InChI: InChI=1S/C11H12N2OS.CH4O.2ClH/c1-14-10-5-3-2-4-8(10)9-7-15-11(6-12)13-9;1-2;;/h2-5,7H,6,12H2,1H3;2H,1H3;2*1H
• InChIKey: IJWGBCFDAWTDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methanamine methanol dihydrochloride
• IUPAC Traditional name: [4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methanamine methanol dihydrochloride
• Synonyms: {[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-methyl}amine dihydrochloride methanol

Database IDs

• MDL Number: MFCD19442238
• PubChem SID: 162060455
• PubChem CID: 56773700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5849464
• LogD (pH = 7.4): 1.1064125
• Log P: 1.7063779
• Molar Refractivity: 60.2942 cm^3
• Polarizability: 24.947 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false